element(s): ['N'] AFLOW prototype label: A_cI20_217_ce Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.878', '0.63332537', '0.28144238'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.13332537 0.13332537 0.13332537] [0.28144238 0. 0. ]] spacegroup = 217 cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]] ========================================= Step Time Energy fmax BFGS: 0 14:11:03 30.323444 8.364753 BFGS: 1 14:11:03 24.483546 7.032206 BFGS: 2 14:11:03 20.051912 5.233793 BFGS: 3 14:11:04 17.174520 3.009780 BFGS: 4 14:11:04 15.759506 2.588727 BFGS: 5 14:11:04 15.227313 2.743971 BFGS: 6 14:11:04 14.773054 2.740008 BFGS: 7 14:11:04 14.354517 2.676932 BFGS: 8 14:11:05 13.972406 2.592886 BFGS: 9 14:11:05 13.622980 2.504466 BFGS: 10 14:11:05 13.299506 2.418174 BFGS: 11 14:11:05 12.995547 2.336153 BFGS: 12 14:11:05 12.706053 2.258824 BFGS: 13 14:11:06 12.427345 2.186029 BFGS: 14 14:11:06 12.156811 2.117419 BFGS: 15 14:11:06 11.892614 2.052594 BFGS: 16 14:11:06 11.633471 1.991198 BFGS: 17 14:11:06 11.378490 1.932912 BFGS: 18 14:11:07 11.127058 1.877454 BFGS: 19 14:11:07 10.878769 1.824570 BFGS: 20 14:11:07 10.633372 1.774041 BFGS: 21 14:11:07 10.390730 1.725680 BFGS: 22 14:11:08 10.150794 1.679319 BFGS: 23 14:11:08 9.913584 1.634807 BFGS: 24 14:11:08 9.679172 1.592009 BFGS: 25 14:11:08 9.447667 1.550801 BFGS: 26 14:11:08 9.219210 1.511074 BFGS: 27 14:11:09 8.993960 1.472731 BFGS: 28 14:11:09 8.772085 1.435683 BFGS: 29 14:11:09 8.553757 1.399848 BFGS: 30 14:11:09 8.339147 1.365153 BFGS: 31 14:11:10 8.128415 1.331529 BFGS: 32 14:11:10 7.921709 1.298914 BFGS: 33 14:11:10 7.719161 1.267252 BFGS: 34 14:11:10 7.520882 1.236489 BFGS: 35 14:11:10 7.326965 1.206578 BFGS: 36 14:11:11 7.137478 1.177475 BFGS: 37 14:11:11 6.952470 1.149142 BFGS: 38 14:11:11 6.771967 1.121543 BFGS: 39 14:11:11 6.595976 1.094644 BFGS: 40 14:11:12 6.424486 1.068415 BFGS: 41 14:11:12 6.257467 1.042829 BFGS: 42 14:11:12 6.094877 1.017860 BFGS: 43 14:11:12 5.936659 0.993485 BFGS: 44 14:11:12 5.782746 0.969684 BFGS: 45 14:11:13 5.633063 0.946437 BFGS: 46 14:11:13 5.487527 0.923726 BFGS: 47 14:11:13 5.346048 0.901534 BFGS: 48 14:11:13 5.208532 0.879847 BFGS: 49 14:11:14 5.074885 0.858649 BFGS: 50 14:11:14 4.945008 0.837929 BFGS: 51 14:11:14 4.818802 0.817674 BFGS: 52 14:11:14 4.696166 0.797873 BFGS: 53 14:11:14 4.577003 0.778516 BFGS: 54 14:11:15 4.461214 0.759592 BFGS: 55 14:11:15 4.348702 0.741092 BFGS: 56 14:11:15 4.239372 0.723006 BFGS: 57 14:11:15 4.133130 0.705327 BFGS: 58 14:11:15 4.029887 0.688045 BFGS: 59 14:11:15 3.929552 0.671153 BFGS: 60 14:11:16 3.832040 0.654642 BFGS: 61 14:11:16 3.737267 0.638506 BFGS: 62 14:11:16 3.645151 0.622736 BFGS: 63 14:11:16 3.555613 0.607326 BFGS: 64 14:11:16 3.468577 0.592269 BFGS: 65 14:11:17 3.383968 0.577556 BFGS: 66 14:11:17 3.301715 0.563183 BFGS: 67 14:11:17 3.221748 0.549141 BFGS: 68 14:11:17 3.144001 0.535426 BFGS: 69 14:11:17 3.068407 0.522030 BFGS: 70 14:11:17 2.994905 0.508947 BFGS: 71 14:11:18 2.923433 0.496172 BFGS: 72 14:11:18 2.853932 0.483697 BFGS: 73 14:11:18 2.786347 0.471518 BFGS: 74 14:11:18 2.720620 0.459628 BFGS: 75 14:11:18 2.656700 0.448021 BFGS: 76 14:11:19 2.594535 0.436691 BFGS: 77 14:11:19 2.534074 0.425634 BFGS: 78 14:11:19 2.475270 0.414843 BFGS: 79 14:11:19 2.418075 0.404312 BFGS: 80 14:11:19 2.362444 0.394037 BFGS: 81 14:11:19 2.308333 0.384012 BFGS: 82 14:11:20 2.255700 0.374232 BFGS: 83 14:11:20 2.204503 0.364691 BFGS: 84 14:11:20 2.154703 0.355384 BFGS: 85 14:11:20 2.106260 0.346307 BFGS: 86 14:11:20 2.059137 0.337454 BFGS: 87 14:11:21 2.013297 0.328820 BFGS: 88 14:11:21 1.968706 0.320401 BFGS: 89 14:11:21 1.925327 0.312191 BFGS: 90 14:11:21 1.883129 0.304186 BFGS: 91 14:11:21 1.842079 0.296382 BFGS: 92 14:11:21 1.802145 0.288774 BFGS: 93 14:11:22 1.763297 0.281358 BFGS: 94 14:11:22 1.725505 0.274128 BFGS: 95 14:11:22 1.688741 0.267082 BFGS: 96 14:11:22 1.652975 0.260214 BFGS: 97 14:11:22 1.618182 0.253521 BFGS: 98 14:11:22 1.584335 0.246998 BFGS: 99 14:11:23 1.551407 0.240642 BFGS: 100 14:11:23 1.519374 0.234449 BFGS: 101 14:11:23 1.488212 0.228414 BFGS: 102 14:11:23 1.457897 0.222534 BFGS: 103 14:11:23 1.428406 0.216805 BFGS: 104 14:11:24 1.399717 0.211224 BFGS: 105 14:11:24 1.371808 0.205787 BFGS: 106 14:11:24 1.344658 0.200491 BFGS: 107 14:11:24 1.318246 0.195331 BFGS: 108 14:11:24 1.292553 0.190306 BFGS: 109 14:11:24 1.267558 0.185411 BFGS: 110 14:11:25 1.243244 0.180643 BFGS: 111 14:11:25 1.219591 0.176000 BFGS: 112 14:11:25 1.196582 0.171477 BFGS: 113 14:11:25 1.174200 0.167073 BFGS: 114 14:11:25 1.152427 0.162784 BFGS: 115 14:11:26 1.131246 0.158607 BFGS: 116 14:11:26 1.110643 0.154539 BFGS: 117 14:11:26 1.090601 0.150578 BFGS: 118 14:11:26 1.071105 0.146722 BFGS: 119 14:11:26 1.052140 0.142966 BFGS: 120 14:11:26 1.033692 0.139309 BFGS: 121 14:11:27 1.015747 0.135749 BFGS: 122 14:11:27 0.998292 0.132282 BFGS: 123 14:11:27 0.981312 0.128907 BFGS: 124 14:11:27 0.964796 0.125620 BFGS: 125 14:11:27 0.948730 0.122421 BFGS: 126 14:11:27 0.933103 0.119306 BFGS: 127 14:11:28 0.917902 0.116273 BFGS: 128 14:11:28 0.903116 0.113320 BFGS: 129 14:11:28 0.888734 0.110446 BFGS: 130 14:11:28 0.874743 0.107675 BFGS: 131 14:11:28 0.861113 0.105137 BFGS: 132 14:11:29 0.847789 0.103017 BFGS: 133 14:11:29 0.834689 0.101515 BFGS: 134 14:11:29 0.821708 0.100816 BFGS: 135 14:11:29 0.808719 0.101079 BFGS: 136 14:11:29 0.795570 0.102347 BFGS: 137 14:11:29 0.782092 0.104639 BFGS: 138 14:11:30 0.768098 0.108023 BFGS: 139 14:11:30 0.753391 0.112558 BFGS: 140 14:11:30 0.737768 0.118263 BFGS: 141 14:11:30 0.721039 0.125093 BFGS: 142 14:11:30 0.703043 0.132897 BFGS: 143 14:11:30 0.683672 0.141382 BFGS: 144 14:11:31 0.662901 0.150084 BFGS: 145 14:11:31 0.640816 0.158335 BFGS: 146 14:11:31 0.617644 0.165274 BFGS: 147 14:11:31 0.593766 0.169872 BFGS: 148 14:11:31 0.569717 0.170995 BFGS: 149 14:11:32 0.546172 0.167757 BFGS: 150 14:11:32 0.523886 0.158773 BFGS: 151 14:11:32 0.503629 0.142937 BFGS: 152 14:11:32 0.486084 0.140487 BFGS: 153 14:11:32 0.471746 0.161387 BFGS: 154 14:11:32 0.460040 0.105142 BFGS: 155 14:11:33 0.449521 0.097677 BFGS: 156 14:11:33 0.439534 0.103780 BFGS: 157 14:11:33 0.429831 0.102152 BFGS: 158 14:11:33 0.420432 0.094738 BFGS: 159 14:11:33 0.411471 0.098070 BFGS: 160 14:11:33 0.403162 0.118386 BFGS: 161 14:11:34 0.395784 0.133793 BFGS: 162 14:11:34 0.389668 0.143740 BFGS: 163 14:11:34 0.385161 0.146839 BFGS: 164 14:11:34 0.382509 0.139498 BFGS: 165 14:11:34 0.381334 0.120718 BFGS: 166 14:11:35 0.379468 0.085320 BFGS: 167 14:11:35 0.377251 0.025450 BFGS: 168 14:11:35 0.377177 0.012380 BFGS: 169 14:11:35 0.377170 0.008178 BFGS: 170 14:11:36 0.377163 0.000448 BFGS: 171 14:11:36 0.377163 0.000033 BFGS: 172 14:11:36 0.377163 0.000001 BFGS: 173 14:11:36 0.377163 0.000000 BFGS: 174 14:11:36 0.377163 0.000000 Minimization converged after 174 steps. Maximum force component: 1.2300234904690421e-11 eV/Angstrom Maximum stress component: 1.3650421408220151e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[9.33975125e-02 9.33975125e-02 9.33975125e-02] [9.06602488e-01 9.06602488e-01 9.33975125e-02] [9.06602488e-01 9.33975125e-02 9.06602488e-01] [9.33975125e-02 9.06602488e-01 9.06602488e-01] [5.93397512e-01 5.93397512e-01 5.93397512e-01] [4.06602488e-01 4.06602488e-01 5.93397512e-01] [4.06602488e-01 5.93397512e-01 4.06602488e-01] [5.93397512e-01 4.06602488e-01 4.06602488e-01] [1.81538533e-01 7.96850094e-33 7.70248640e-33] [8.18461467e-01 1.02357338e-33 4.11305089e-33] [7.70475119e-33 1.81538533e-01 7.80998828e-33] [4.63078464e-33 8.18461467e-01 0.00000000e+00] [7.96292126e-33 6.88022777e-33 1.81538533e-01] [1.02758476e-33 0.00000000e+00 8.18461467e-01] [6.81538533e-01 5.00000000e-01 5.00000000e-01] [3.18461467e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.81538533e-01 5.00000000e-01] [5.00000000e-01 3.18461467e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.81538533e-01] [5.00000000e-01 5.00000000e-01 3.18461467e-01]] cellpar = Cell([[8.285703362462558, 1.980408294156293e-32, 5.731334979696789e-32], [-5.953535071134872e-32, 8.285703362462558, 6.435001337532872e-17], [-1.3964047664743886e-33, 6.43500133753289e-17, 8.285703362462558]]) forces = [[-5.88686507e-13 -5.88686507e-13 -5.88686507e-13] [ 5.88686507e-13 5.88686507e-13 -5.88686507e-13] [ 5.88686507e-13 -5.88686507e-13 5.88686507e-13] [-5.88686507e-13 5.88686507e-13 5.88686507e-13] [-5.88686507e-13 -5.88686507e-13 -5.88686507e-13] [ 5.88686507e-13 5.88686507e-13 -5.88686507e-13] [ 5.88686507e-13 -5.88686507e-13 5.88686507e-13] [-5.88686507e-13 5.88686507e-13 5.88686507e-13] [-1.23002349e-11 -6.80861193e-32 6.80861193e-32] [ 1.23002349e-11 2.93994199e-44 8.50824166e-44] [ 8.83810060e-44 -1.23002349e-11 -9.55284357e-29] [-6.80861193e-32 1.23002349e-11 9.55624787e-29] [-6.80861193e-32 -9.55284357e-29 -1.23002349e-11] [-2.07298112e-45 9.55284357e-29 1.23002349e-11] [-1.23002349e-11 -6.80861193e-32 6.80861193e-32] [ 1.23002349e-11 2.93994199e-44 8.50824166e-44] [ 8.83810060e-44 -1.23002349e-11 -9.54603496e-29] [-1.36172239e-31 1.23002349e-11 9.54603496e-29] [-6.80861193e-32 -9.55284357e-29 -1.23002349e-11] [-2.07298112e-45 9.55284357e-29 1.23002349e-11]] stress = [ 1.36504214e-13 1.36504214e-13 1.36504214e-13 4.60290586e-29 1.43632158e-33 -5.60624592e-50] energy per atom = 0.018858168607857474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0